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Ce3(BePt)4

Alexandria ALEX

Alex-ID: agm005707791 · Space group: Immm (#71)

Basic Information

Formula
Ce3(BePt)4
Alex-ID
agm005707791
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
193.05
ų
Cell a
4.0453
Å
Cell b
3.9650
Å
Cell c
12.3646
Å
α angle
99.23
°
β angle
99.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3(BePt)4
Ce
3.00 · 27.3%
Be
4.00 · 36.4%
Pt
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0882
eV/atom
Formation energy
-0.7260
eV/atom
Corrected total energy
-65.0443
eV
Raw total energy
-65.0443
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0075
eV
DOS at Fermi level
16.5878
Total magnetisation
2.3081
μB

Additional Information

Prototype ID

A3B4C4_0_spg71

Decomposition

CeBe2Pt3 Be5Pt CePt

Computed at

2023-06-29 19:39:17.139816

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005707791).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005707791
data_agm005707791
_cell_length_a     4.04525
_cell_length_b     3.96496
_cell_length_c     12.36458
_cell_angle_alpha  99.22637
_cell_angle_beta   99.41488
_cell_angle_gamma  90.00000
_cell_volume       193.04628
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ce1 Ce 0.35394 0.85394 0.70789 1.00000
  Ce2 Ce 0.64606 0.14606 0.29211 1.00000
  Ce3 Ce 0.00000 0.00000 0.00000 1.00000
  Be1 Be 0.79973 0.29973 0.59946 1.00000
  Be2 Be 0.45286 0.45286 0.90572 1.00000
  Be3 Be 0.54714 0.54714 0.09428 1.00000
  Be4 Be 0.20027 0.70027 0.40054 1.00000
  Pt1 Pt 0.24995 0.24995 0.49990 1.00000
  Pt2 Pt 0.09819 0.59819 0.19639 1.00000
  Pt3 Pt 0.90181 0.40181 0.80361 1.00000
  Pt4 Pt 0.75005 0.75005 0.50010 1.00000
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